{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Reading and writing molecules 1\n",
    "\n",
    "This is a short overview of creating molecules from and writing molecules to various file formats. It is intended to be a complement to, not replacement for, the contents of the [main RDKit documentation](http://rdkit.org/docs/index.html)\n",
    "\n",
    "@TAGS: #basics #molecule_input "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "# uncomment this if you try the tutorial and end up with low-quality images\n",
    "IPythonConsole.ipython_useSVG=True"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: total: 0 ns\n",
      "Wall time: 0 ns\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "2"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "%%time\n",
    "\n",
    "1+1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "tags": [
     "nbval-ignore-output"
    ]
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Tue Jan 18 09:07:27 2022\n"
     ]
    }
   ],
   "source": [
    "import time\n",
    "print(time.asctime()) # doctest: IGNORE"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Working with SMILES"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "If you have a SMILES string, the easiest thing to use is MolFromSmiles:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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",
      "image/svg+xml": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 22.5,133.5 L 225.0,16.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 225.0,16.5 L 427.5,133.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 214.9,22.4 L 225.0,16.5 L 235.1,22.4' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "</svg>\n"
      ],
      "text/html": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 22.5,133.5 L 225.0,16.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 225.0,16.5 L 427.5,133.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 214.9,22.4 L 225.0,16.5 L 235.1,22.4' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x2a07f687290>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromSmiles('CCC')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "scrolled": true,
    "tags": [
     "nbval-ignore-output"
    ]
   },
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAIAAADCEh9HAAAABmJLR0QA/wD/AP+gvaeTAAAgAElEQVR4nO3dd1xT1/sH8CchIYQhQ0ARcSIouHBXXMWt2PK14iz9WgdWqwiKQlsV3KhFgrXWWcWKWtQOWuvXgeOnUgfgQlQELUtEZMgmJHl+f1waMKAycu8J8bxf/qHHm5wPSh7Ovefcc3mICBRFUVRD8UkHoCiKatpoGaUoimoUWkYpiqIahZZRiqKoRqFllKIoqlFoGaUoimoUWkYpimqUpKSkyZMn//LLL6SDEEPLKEVRjRIVFXXs2DEfH5+SkhLSWcigZZSiqEaZO3du7969U1NTQ0JCSGchg0fvYqIoqpGuXr06ePBgsVj84MGDNm3akI7DNToapSiqsZydnd3d3UtKSr7++mvSWQigo1GKotQgLS2tS5cuJSUlly5dGjx4MOk4nKKjUYqi1MDGxsbX1xcRvb29FQoF6TicoqNRiqLUo7S0tEuXLikpKfv27Zs1axbpONyhZZSiKLX5+eefp06damlpmZiYaGxsTDoOR+hJPUVRajNlypShQ4e+ePFi3bp1pLNwh45GKYpSp9u3b/fp00dHR+fu3bv29vak43CBjkYpilKnnj17zp49WyqVLl26lHQWjtDRKEVRapadnW1nZ5efn3/m1KmRY8aQjsM6WkYpilK/Xdu35x8/7p2bK4qNBaGQdBx20TJKURQLZDJwcoL4eAgOhiVLSKdhFy2jFEWx49w5GDkSmjWDR4+gZUvSaVhEp5goimLHiBHg6goFBbByJeko7KKjUYqiWJOcDI6OUFEB165B376k07CFjkYpimJNx46weDEoFODtDdo7YqOjUYqi2FRYCPb2kJkJhw/DtGmk07CCjkYpimKTkRGsXw8AsHw5FBeTTsMKWkYpimLZf/8L/fpBejps3kw6CivoST1FUey7dg0GDgQ9PUhIgHbtSKdRMzoapSiKfQMGwIwZUFoKy5eTjqJ+dDRKURQnnj8He3soKIALF2DYMNJp1ImORimK4kTLluDnBwCwYgXpKGomIB2Aoqj3xpIlkJMDvr6kc6gZPakn4NKlS2fOnHF0dJw+fTrpLFSdpaZCZibo60OXLiCg44/GKSmBM2fg8WPg88HBAYYPB11d0pkajpZRTpWUlHh6eoaHhzN/7Nev3++//95Sq3dt0AbXrsH8+XD7NujogFwOxsbg5wf+/sDjkU7WNF28CNOmQWEhODqCTAb374O1Nfz6K3TvTjpZA9FroxxBxEOHDtnZ2TE11MjICABu3LhhZ2e3adOm8vJy0gGpN4iPh+HDoVUruH0bysogIwNWroSVK+Gbb0gna5pSU8HNDfr2hWfP4Pp1iI2FlBQwN4fx4+HVK9LhGgop9sXGxjo7OzP/4H369Dl9+jQixsfHe3h4MI02NjZhYWGkY9bDjz9ihw64detrjRMm4NdfEwrEngkTsGNHLCt7rfGrr1AoxIwMQpmasuXL0cAAc3Nfa3z0CPl83LaNUKbGomWUXdnZ2V5eXjo6OgBgZWW1a9cuuVxe/YDz58/36NGDKabDhg27ffs2qaj1EhKCAKivj0+eVDX26oWenuQysaGsDEUi9PNTbX/0CAFw3z4SmZq4vn3xww9rae/UCf/zH87TqAc9qWdLRUVFaGhox44dt23bxufzvby8Hj586Onpyee/9m/+4YcfxsXFhYWFWVpaXrx4sVevXp999llWVhap2HVnbAxOTrBgAekcrMrIgPJy6NBBtb1dO+Dz4ckTtvuPjY0tKChguxdOZWaCjU0t7W3bwrNnnKdRD1pGWXHu3LmePXt6e3sXFBS4uro+ePAgNDS0WbNmtR7M5/M/++yzR48e+fn5CYXCn376ydbWNjAwUPMvmAYHw+nTcOIE6RzskcsBAEQi1XaBAAQCqKhgtfPg4OB+/fqtZ/b10Bo6OrX/u0mlTXf9Ay2japaYmOjq6jpy5MiEhAR7e/uTJ0/+8ccfHTt2VDnszp0748aNS0hIULaYmJgEBQXdu3fP3d29qKho9erV3bp1O3bsGLfx66d/f/jsM1i8GAoLSUdhiaUl8HiQlqbanpUFUilYWbHauYuLC4/Hk0gkiYmJrHbEqXbtICWllvZ//mnC99qTvqqgPfLy8vz8/EQiEfxbE8vLy9908EcffQQAAoFg0aJFOTk5Kn977ty5bt26Mf9Bw4cPv3v3LsvZ6y0kBI2NERGzstDUFL29EbXy2igi9uiBI0eqNoaHIwDGxbHd+Zw5cwBgwoQJbHfEnQ0bUCjElJTXGq9dQwA8dIhQpsaiZVQN5HJ5WFhYixYtAIDP53t4eGRlZb39JTk5OV5eXgKBAABMTU1r1tyKiopdu3ZZWFgw1dbT0/PFixdsfhHvVlqKv/2GHh6YklJVRhFx+3bU0cG7d7W0jIaFIQAeOFDVkpKCbdvi8OEcdJ6VlWViYgIAf/31FwfdcSEvD1u3xn79MCmpsuX2bbS1xZ498c3DDg1Hy2hjXb9+vX///szIcejQofWaan/w4MG4ceOY19rb2//5558qB+Tm5vr5+enq6r6p2nKgpAQjI9HDA5s1QwAEwODg18qoTIa9e+Po0VpaRhFx6VLk8bBPH5w1C8eNQyMj7NGDs9VOwcHBANC5c2epVMpNj6x78AB79kQAbNUKLSwQAD/8EJ89Ix2r4WgZbbj09HQPDw8ejwcArVu3DgsLUygUDXifs2fPOjg4MMV0xIgR8fHxKgc8fPjw7dWWDQUFeOQITpqE+vqV1RMA+/TBoCB8+vS1MoqIN24gn49isbaUUYUCR4/GgICq5aJxcRgYiHPn4uLFGBGBFRWcZamoqHB0dASAkJAQzjplnVyOsbEYHo5Hj+L9+6TTNBYtow1RUlISFBRkaGgIAPr6+n5+foWFhY15Q6lUKpFIjI2NAUAoFHp5eeXl5akcc/bsWebj9KZqqxbFxZVjTwODqurp4IABAZiYWHWYShlFxHnzEEBbyujBgwiALVrgq1ekoyAinjlzBgCaNWuWmZlJOkvjZGfjlCn48CHpHGpGy2i9RUZGtm/fnilnrq6uT58+Vdc7v3z5UrlW38zMTCKRyGSy6geoVFtPT8/s7Gy1dJ2bi2Fh6OqKIlFl6eTz0dkZg4KqLmFVd+IEfvzxay05OTh2LGrDgKm4GNu0QQCsfl9Zfj65QIiI48ePBwDPpv5j6osvEAC1acYMEWkZrZeEhITRo0czBdTJyen//u//2OglLi5u6NChTC9dunQ5deqUygE1q21FQ88xX7x4sXv3blfXjwwNS5nqqaODLi64Ywc2eNxz5w5evtzA12qEFSsQAHv1QuX9Zs+fo6kpzp/P5bm8iqSkJJFIxOfzb968SSpDY8XHo0CAAgGycyJFEC2jdcJMrL9lnKh2kZGRHf69ecbV1TWpxpgwISFhzJgxzAGdO3eu10xudnZ2WFiYq6urUChk3mHAgN+dnVEiaXj1ZNy4gXp6aGWF71qqoKlSU1FfH3m8134UzJqFAPjRR+RiISL6+voCwMCBAxt2CZ68kSMRoHJxnHahZfQdmIVH5ubmyvPoly9fctN1eXm5RCJh7n1iLpi+qnGpLjIyUrm2v9ZqW11aWlpoaOjgwYOVN6SKRKLx48fv378/Jyf3LS+sO7kcXVwQAMeMwSb5YZ88GQFw+vSqlrg45PNRVxcfPSIXCxGxoKDAysoKAI4ePUo2SUP88gsCoJkZcvXx4RIto28TFRVVfRn8vXv3uM/w7Nkz5Z345ubmb7pgWr3a5r9+IS8lJUUikTg7O/P+3R9TT0/P1dU1LCwsX02X/NLSqn6fno7m5giguv9TE3D1KvJ4KBbjP/9UNQ4ZggDo60suVpV9+/Yxy0KKiopIZ6mP8nLs1AkBcMcO0lFYQcto7c6fP6+8QGlraxsREUE2T0xMzKBBg5g8vXr1unTpksoB1beSat68uUQiSUpKUqmeYrGYqZ41R7WNsXo16upi9QvFJ08ij4dCIV67psZ+WCaXY58+CICBgVWNP/+MAGhpSXyKiSGXy/v16wcAAQEBpLPUR1BQ5YIPcheXWUXLaC12797N1B0jI6PNmzdzv+L9TSIjI9v9e9+xq6vrk+q71CEi4s2bN5UbmyoZGRlNmzbt+PHjxcXFbKT6+msEwNatXztdW7QIAbBjRw1ZMlQHe/dWfhnKgV5pKbZrhwC4ezfRZK+Jjo7m8XhisViNS0TYlZWFxsYIgKdPk47CFlpGa2FpaQkA1tbWDx48IJ1FVfUlq2Kx2M/Pr6CgoPoBCoXi6NGjenp6AoFgxowZv//+e2lpKauRKipw4EAEwPHjq66HlpWhkxMC4JQprHauHjJZgdzlAwTAw4erWtesQQDs0QNZnk6srxkzZgDA5MmTSQepG2aCTmV9nHahZbQWTJHau3cv6SBvVP0GqlatWtXcDZq5f5SzcXRqKpqZIQB+/31VY2IiGhkhAB48yE2KhktP94+7IXi1e2bVz4H09Mo7EC5cIJmsNunp6cy36AXNy6ZKYyboWEXLaC369u0LAFeuXCEd5B2uXr3KRAWAqVOnVv8rZqOpMpVHX7Dp+HEEQJEIq28qsG8fAqCBgUbft1JWlhwXpxcTwy8qul7V+umnCICTJpHL9Tbr1q0DAEdHxwYvGeYIM0G3bBnpHOyiZbQWAwYMAIC///6b+ePz58/9/Py2auTEs0KhiIiIaNOmzW+//Va9nfsyiohz51ZOJFS/BjtjRuVido25wqwqKek/MTHw9OlMZUtx/o2KUX1RTw9rXH3WEGVlZba2tgCwc+dO0lneTMMm6NhDy2gtPvjgAwCIjo5m/hgfH8/85Ceb6i1qzh3p6ekBANtXRVWUlmL37giAc+dWNRYWop0dAuCSJVxmqauCgvMxMRAXZyiVKndsUjx48EFMDOTd2Egy2bucOHGCuRmEs4XM9aOcoNuzh3QU1tHd79+NuQSJiKSDvJG+vj7pCAAAenpw+DCIxbBnDxw5UtloaAjh4aCrCyEh8McfRPPVgChPS/MBACurr4XCVkxjbu7h4uK/hcIWRr00+jlTEydOHDVqVG5u7tq1a0lnqcWG4ODvW7UqGzECPv+cdBbW0TJaC5W6qflltCZSmR0dITgYAGD+fHj6tLKxTx9YuxZ0dWHnzl8yMzM5jvQWL1/uLS29IxK1t7T0YVoUitKMjK8BwNp6k45O7c/O0hwhISECgeD7779nTpg0R0ZGxsagoIXR0Vf8/EBHh3Qc1tEySqnZ/PkwcSK8egUzZoBMJmcafX3B3X3dX3994uHhoVAoyCZkyOUFmZmBAGBtvYXP12Manz8PkkpT9fV7NW/uQTJc3Tg4OMybN08mk3l7e5PO8pqvvvqqqKjok08+GTFiBOksXKBltBZ0NNpI+/ZBz54ymWzNqlUrmRY+H4KDPVu2bBkVFbVp0yYiqVRkZq6uqHhuaOhsajqRaZFK07OyggF4NjaSpvLRWLt2rbm5eVRUVGRkJOkslWJjY8PDw3V1dYOCgkhn4UjT+F6h6otsGTUxge++u37r1tpNmzadO3eOabS0tDxw4ACfz1+1alV0dDSRYErl5ckvXnwPwLexCQWovFk2I2OZQlFsZjbV0HAw2Xh1Z2pqGhgYCAA+Pj6a8ERuRPT29lYoFEuXLmXWErwPaBmthRaMRokbNMh55cqVCoXi008/ff78OdM4evToJUuWyGSyqVOn5ubmkk1oZPShufksff3ezB+Li//Ozf2ZzxdbW28kG6y+vvjii+7duz958kQikZDOAuHh4VeuXGnRooW/vz/pLBwitEJAow0ePBgAlLsyP3z4EADs7e3JpqoX5i6XRj7apJHkcrmLiwsAjBkzRrlFplQqZZblfvLJJwSzMRQK5VpW+YMH/WJiICMjgGCeBouKigIAQ0PDDK4etFerkpKSNm3aAMCB6g9SfQ/Q0ei70dFow/D5/IMHD5qbm//vf/8LCQlhGoVCYXh4eLNmzU6cOLFnzx6yCXk8XeY3OTmHiotv6Oq2btlyOdlIDePi4jJx4sSioqKvv/6aYIyNGzempqb26tXLw6MJTNCpE+k6romGDBkCAMrN6BITEwGgU6dOZFPVi5GREQCo7FpCxMmTJ3k8nlAovFZt17yff/4ZAPT09O7cucNxnvz8kykp85KSPv7nn7m5uT8rFBWIWFHxIiXli5ycw+98ucZ68uSJnp4ej8e7Rmh3wrS0NH19fR6Px9LDdTQZHY1S7Bo3btzChQsrKipmzJhRUFDANE6ePHnmzJllZWXTp08vLS3lLExm5pqkpAkVFS/09BwRpZmZa3k8PgAIBBZt2vxgZjaNsyRq1759+6VLlyLil19+SWRJma+vb0lJydSpU5lrYu8X0nVcEzEbNl+8eJH54+PHjwHA1taWbKp6YTbDV+/2zA1WVlbm5OQEr+/tVlRU1LlzZwBYsGABNzEUCllcnH5amkbelKoOxcXFzKXJsOrPNOWEchfUf6o/OOC9QUejFOtEIlFERISRkVFERMRPP/3ENBoYGERERIjF4h07djDn+GyTy/MUihKBwJyDvojQ19ffsGEDACxfvlw58OeAQqFYvHgxIi5fvrxt27ac9as5BKQDaCItWPCkaZltbW1DQ0NnzZo1f/78fv362dvbA0C3bt2CgoIWL17s6emZk5NjYWHBHKxQKF69evX2N3Rz4/H59fjqDAycxWIHsdgxM3Mtjydo3nymQGDR4C9HY02fPn3Hjh3R0dHDhg1TbqL4Jnl5eWrpND09/ebNm9bW1suWLVPLGzY5tIy+m6aVpLrQwMyff/752bNnk5OTmS2lGYsWLdq5c2dubu6XX35Zr3fr21dPoSir+/E2NtvEYseOHX9PS/PKyPgqI+MbE5OPrKwCxeKu9epXw/F4PDc3t4SEhFu3bt26dYuzfi0tLbt3725gYMBZjxqFltFaaGAN0g579uzR1dUVCoXKlmvXrj1+/FihUAwfPtzMzIxp5PP5xsbGb38rU1MdHk9e967FYkcAEIk62tqerKjIzMv7OTNzY2HhUEfHBwKBZf2/FA0llUp3796dn58/Y8YMZsHJW5iYmCgfd9gYGRkZy5YtO3PmzN27d7t37974N2xyaBmtBT2pZ4nKaOXVq1czZsyQyWR+fn5c3n8tFFpZWnobGbkkJPTIz//T3HwWZ12zLTg4OCkpycHB4cCBAwIBd5/up0+fbtu2zcfHh7kR4H1Dp5goYhYsWPD06dPevXuvWbOG+951dMwAgFnwpB2ysrKYn0bMBnpcdh0YGGhubn7+/Plff/2Vy341BB2N1oKORjlw4MCBw4cPGxoaHj58uPrVUvbI5flpaUtMTd3FYkeZ7GVGxjd8vqGR0YccdM0Nf3//goICNze3UaNGNeDlcrm8vvP7yssCpqama9eunT9//tKlS8eOHcs8fOH9QcsoRUBycrKXlxcA7Nixw87OjptO5fJXCkXh06dT5PJCABCLu3Xs+KuurpYs0Ll169bBgwd1dXU3b95cvd3Ozo5Z+MyGFy9eKNdXzJ07d+fOnXfu3Nm6dSvZe1K5R8toLeholFXMHU2FhYWTJ0/m8uZrXd22HTocAwCZLJvP1+fztWpaefHixQqFwtvbu1OnTtXb6z6JpKOjw9y10TA6Ojrbt28fMmTI+vXrP/30U+ZGgPcELaPvpsklqSn66quvrl+/3qFDB1Jbk2jfitGjR49evnzZ0tKy5jDw0aNHnMUYNGjQpEmTjh079s033yjvs3gfaM/1dTXSgrqpsV/CmTNnmAmQQ4cONWbso0bFxddlshzSKRqutLSU2dxzw4YN71woxrbg4GB9ff3w8PDLly+TTcIlWkZrQU/qWZKdnT1z5kyFQrF27VrmKdaaQCBo/uSJO+kUDbdly5aUlJSePXvOnDmTdBawsbHx9fXFf/fAJx2HI7SMUhxBxNmzZ2dmZg4dOlSj7hoUiWzl8oLMTE18TPE7ZWRkMHNKEolERzOewenv79+2bdu4uLiwsDDSWThCy2gt6GiUDaGh2/744w9zc/Pw8HAN+cArtW4tefEipKQklnSQevPz8ysuLnZ3d2e2JdMEYrGYWb7q7+//zr0RtAMto++mgSWpyYmPhz17Rtrb99i7d6+1tTXpOKqMjAaJRHYpKZ4KBXebnzbetWvXDh8+rKenp7LIibipU6cOGTLkxYsX69evJ52FC7SM1kIL6qZGfQnFxeDuDgkJDqNGxXz88cek49TOwmJ+aWlCauoXpIPUFXP9ERGXLl3arl070nFUMRcZQkNDmYdHaDdaRt9No0pSU+TtDQ8fgqMjbNqkuQvsmjf3EIsdXr2KzM1tGit1Dh06dP369RYtWixfronPj3Jycpo1a5ZUKl26dCnpLKyjZbQWTa5uHj9+PDMzs3qL5nwJJ07A3r2gpweHD4NYTDrN2/BNTf8jkxU8e7a6oiKDdJh3KCkpWbFiBQBs3rxZQ9aN1bRu3ToTE5M///zz1KlTpLOwi5bRdzMxMdm1a9emTZtIB6nFgwcPxowZ4+7u/tVXX1Vv15Aymp4Onp4AACEhoPk7qFlaLtXTsysvT376dDqARi/WUT6D89NPPyWd5Y0sLS1XrlwJAEuWLKmoqCAdh0W0jNZCpQbp6+t7enpq2vdrTk7OggULunXrdvr0aQsLC2dnZ9KJVCkU4OEBubkwfjzMm0c6TR3w+WJmp5KiomvPnq0gHeeN0tLStm7dyuPxQkND+XyN/gh7eXk5Ojo+fPhw+/btpLOwiJX/A0Rs0itvZTIZAMjl9dgVmEsymWz37t2dO3f+4YcfeDyep6dnQkLC3Llzqx/DhE9LSyOUEQBgzRq4eBGsrSEsDNSxOzAXWrVaravbFlH68uX+wsJLpOPUjnkG57Rp0wYNGkQ6yzsIBAKJRAIAgYGBz58/Jx2HNWw8J+/QoUO9evVqio+rLi8vl0gkenp6NjY27du3/+uvv0gnUhUVFdWtWzfm/2748OH37t1TOeDhw4djx44VCATMo+odHBwCAgISEhI4znn5MuroIJ+PUVEc99xYycnuMTEQEwOxsY6lpbmk46i6evVqk3sGp6urKwDMnTuXdBC2sFJGBwwYAAA8Hm/atGmpqalsdMGGEydOtG/fnqlQpqamzG/c3NySkpJIR0NETE1NVe6HZGtrGxERoXJATk7OwoULmf16mzdvPnjwYENDQ+XPy65du65ater27dscRM3Lw3btEAC/+YaD3tSspCTh9m3L5csNrKzEXbs6kI7zGrlczjyoLjAwkHSWekhKShKJRHw+/+bNm6SzsIKVMlpcXBwUFMR8hsVisZ+fX0FBARsdqQszUcOUmy5dupw+fZoZljJzoEKh0MvLKz8/n1S84uLigIAAZitcAwODgICA0tLS6gfI5fKwsDBm50eBQODp6ZmdnY2IpaWlkZGRnp6elpZVjxtq166dl5fX5cuXFQoFS4GnTkUA7NsXpVKWemDX1KmOIpEuAIhEou3bt5OOU2Xv3r0A0Lp166KiItJZ6oe5/XfgwIHsfdcRxEoZZaSnp3t4eDDTNdbW1rt27ZLL5ex11zC5ubleXl7MCM7MzEwikchkMuXfPnv2zNPTk7lzsXnz5ip/ywGFQhEREcFs3cjj8dzd3WuO7i9cuKB8jpiLi8vdu3drvo9MJrt8+bKXl5eVlZWynrZu3drT0zMyMlKq1mq3ezcCoLExPnmixnfl1Llz55ifoMbGxu3atXv8+DHpRIiIBQUFzH/fkSNHSGeptyYd/p1YLKOM69evK/fy6du379WrV9nusY7eNIKrKTY2dvDgwcyX4OTkdOnSJW4SxsTEKOff+/TpU/OfLi0tTXma37Fjx5qn+TXJZLJLly4tXrzYxsZGWU8tLCxWrDh/6hSWlzc2c3IyGhggAB4+3Ni3ImvgwIEAwFxfHjBggHp/0jQMs8z+gw8+aKIDun379jXRofQ7sV5GEVGhUISFhTE/i5ghVUpKCgf9vsX58+ffOYJTERkZqbzlztXV9QmbYy1mFMysZbGysqo5kH/naX5dxMfHBwQEdO7cGQB69MgHQBMTdHfHsDAsLGxgcrkcN2zAOXMa+HLN8eOPP4pEIl1dXT6fr6Oj8+WXX5LNk5yczFxevH79OtkkDSaXy/v16wcAq1atIp1Fzbgoo4yioiLlJ19fXz8gIKCkpISz3pXeOVHzFiUlJUFBQcwIRVdX18vL69WrV+qNJ5VKVa7J1uwiMjKybdu2avyZdPfu3cBAebduCFD5y8AAJ03Cw4fxTV9fRgZGRKDK/H90NF682MgsmkIul/fs2RMAmEv8FhYWkZGRBPO4ubkBwMyZMwlmaLzo6GhmmcHTp09JZ1En7sooIzk5eeLEiZWTOba20hMnuOu7qOhJUBBTx42MjIKCgsrKyhrwNhkZGcqhYqtWrdR4zffs2bMODg7KAW/NFQKxsbHKpYK9e/e+cuWKWvpVevoUJRJ0dkYer7KeikQ4YgRKJPj8+WtHRkYiANraYvVB8KRJOHy4ehORFBgYyOfzlbda2tvbv3z5kkiS8+fPMwU9IyODSAA1Ym5jcXd3Jx1Enbguo4wLFy707Nnzl6FDEQD798e//2a3P4UCIyKwbVsEcOvfv9aJmvq6efMmc/mMqWiXL19uzLs9evRo/Pjxyo/ryZMnVQ54+fKll5cXM9lV62m+eqWm4q5d6OqKAkFlPdXRQWdnlEiQ+SAzZdTUFFeurHqVlpXR4uLizp07V38sx5gxY7iPIZPJmAtQGzZs4L53tUtPT2cG+BcuXCCdRW3IlFFElMlk5fv2oaUlAiCfj3PmqA541OXmTfzgg8pi0K9fhfouLTHT6NXPrxtwqpKXl+fn58c8qN3ExCQoKKj89Yke5jSf+TC/6TSfPc+f486dOGoUCoWV/4R8Pi5dWllGN29GkQgfPqw8WMvKKCLOmzdPX19fWUbFYjH3teyHH34AgPbt2zfg8rdmWrduHQA4OjpWVFSQzqIexMpopcJCDIeyd2EAAAw4SURBVAhAkajyglxAAKrxe+XlS/TyQh0dBEArK9y1C1kYwTGzPWKxmLnm6+fnV1i3CRpmqUCLFi0AgM/ne3h4ZGVlqRxz9uxZR0dH5jM8YsQI7m9GUsrNxYgI9PBAQ0Pcu7eyjGZlYb9+OHQoMlPH2ldGs7KyjI2NmR9yDGtr69jYWM4CvHr1ivkOOX78OGedsq2srIx5CvQPP/xAOot6kC6jjMeP0d29crRja4v1mfapnVSKEgkaGyMACoXo5fXGuRI1YdYeKRfJhoWFvX1VypUrV5ycnJhP5tChQ2veXJSYmMjcQgcAdnZ2NU/zSSksxOLiyjKanY3R0cjn48GDiNpYRhFxwoQJ1W8GA4BevXpxNjvq4+MDAM7Ozk10kdObnDhxAgDMzMxIXW5WLx6S3kutyvnz4OMDd+8CAHz4IUgkDdxb7dw5WLwYEhIAAEaMgG3boEsXdeZ8s+vXr3t7e1+7dg0A+vbtGxoa+qbnX4aGhnp7e7du3Xr9+vXK+ssoKir69ttvmbN7ExMTf39/Hx+f6gMiTfDHH/DRR5CdDebmMHcuREZCYiLMmQN5eXDuHOlwavXw4cM+ffoUFxcrW/h8/pQpU77//vuaBxcUFKhxR5uUlJSxY8dWVFTcuHGjd+/e6npbDTF69OgzZ85MmDBBuXKmLhQKRWOe79SrV68+ffo0+OVvRLqOv04ux7CwqgumHh5Y4zz3bR49wvHjK0e1dnZIYgTHLJJt2bIlvHVBklQqDQ0NVRnUMK99+2m+hlCORhHx5Uts3hyXLNHO0SgiMv+bRBgYGLi5uVUP8/z5c4lEQuqfosH279+/f//+6vOif//9t56enspIn20rq0+Jqo8mjUaV8vJg0yYICQGpFExMwN8fvL1BJAK5HPbtg7AwSEoCPh+6doV582DSJACAoiL49lsICoLy8sqX+PgAuRFccXHxli1bNm3aVFZWZmBg4Ovr6+/vz6y1epObN296eXkxI9mhQ4dKJBJm3aJmqj4aBYC9e+HLL6FrVzA11bbRKABcuHCBWbapxPuXypHNmjVT40NPCwsLs7OznZycYmJimAV2MpmsY8eOqampf/3119ixY9XVEdtycnLs7Oxyc3OjoqJcXFyYRj8/v82bN7dq1apeW+Xy+fzqayfqa9y4caw8DYyN2qweCQk4Zkzl1FNaGiLi9Omop4dLluCxYxgejrNmIY+HK1YgIt66VbkvW30HsGxKSUlRnrDY2Ni86YJpRkaG8ry+devW77yuqgmqj0YRUS6vXA2hlaNRUkpKSpjtFPbv369sDAkJAQBbW9uGrXomYsGCBQAwvNo3h/KmrBs3bhAMpi4aXEYZJ0/irl2IiMeOIQD+8strf7t+PfJ4yMycSiR46xaBhO9y/vz5Hj16MMV06NCht6qFZPaRYm6LYrbCquMsP3EqZRQR795FgYCWUTULDw8HgBYtWig3GKuoqOjatSsABAcHk81WR/fv3xcIBAKBoPreuMyQ8PPPPycYTI00vowqffwxdumi2lhaioaGuGQJiUD1wKxtYnar4/P5o0aNio+P/+abb6rfpN+0bo/LzsazZ1X3wbt+HTlcC/ReUCgUzLY4y5cvVzaePXsWAIyMjDIzMwlmq6PRo0cDwKJFi5QtUVFRAGBoaPjs2TOCwdSo6ZTRDh3wk09qae/RA0eM4DxNQ+Tl5fn4+AiFwuoXVZycnJriYwJOnsSJE1Hl2sPevbhgAaFA2isuLo7P5+vq6j569EjZOGHCBACYo/F7wPz+++8AYGpqqlzYpLwpa+PGjWSzqVHTKaOWljhvXi3tI0di//6cp2m4y5cvM5td8fn8GTNmcLyBqbqEhiKA6t0MCxdihw6EAmm12bNnA8CECROULcr95DX52mJ5ebmdnR0AfPfdd8rGHTt2gHbdlIVNqYx26oSvr/yo1LUrjh7NeZrGSk5Ozs3VuOf81B0to1xibqYCgOoPB2O2H9Xk/eS3bNkCAF26dFHu1pqXl2dubg4AJ7jck4h9Gv101tf07An37qk2FhdDcjI0wZXJHTp0UD7uiaLertYHvq9YscLKyio6Ovro0aNE09XuxYsXzL3zW7duVV7IWr169cuXL4cNG6bc5k1LkK7jdXbyJALgoUOvNa5ahQJB1d4YFFeY0ejdu3jvXtWv6dPpaJQtUqnU3t4eAEJCQpSNP/74I2jqfvLME79dXV2VLY8fP2a2wY6JiSEYjA1Np4wi4ty5KBTiggV45AgeOIAzZiCPh1u2kI71PmLKaM1ftIyy58yZMwDQrFkz5QS9xu4nf/v2bR0dHaFQ+LDaEGfcuHEA4OnpSTAYS5pUGVUo8MABHDYMW7XC1q1x/HjUvOfIvyeYMlpaimVlVb8WLKBllF01K5FyP/l//mFnn8kGGTFiBAAsqbYSsWkt0qqvJlVGKY1Bp5iIePz4cc0Hvi9atKVv36xJkwjmes3x48cBwMLCIi8vj2lR3jLw7bffks3GkqYzxURR7z1bW9uFCxdaWw/ats1CuRmGn5/vgweWx4/D2bNEwwEAgFQq9ff3B4C1a9eamJgwjTt27IiPj+/YsePChQuJpmMLLaMU1ZSsXLmax7v4009tIyIqW6ytwd8fAMDHB2QygtEAAIKDg5OSkhwdHZm1rgCQl5e3Zs0aAAgJCRGJRETTsYWWUaohxGJo3hxUdjgyNAQzM0KB3hvGxgarVvEAwNcXlJug+vpCp05w/z7s2UMyW1ZWVlBQEACEhIQIBAKmceXKlTk5OS4uLsydV9qJ9FUFiqLqRy7Hvn0RAAMCqhp/+QUB0MwMCW4nP3PmTACYOHGisuX+/ftCoVBHR+fu3bvEYrGPllGKanqio5HHQ7EYq29oM2oUAmC1PUA4pbz3PzExUdnI7EuycOFCMpm4QssoRTVJ06cjAE6eXNVy/z4Khaijg0RGfsxOVP7+/soW5b4k2dV3VNRGtIxSVJOUno4GBgiA1Z/3vnAhAqCLC9dhjhw5AgAtWrRQPv1buS/Jtm3buE7DOTrFRFFNknKCfuHCqgn6NWvA3BzOn4fffuMuSWlpKbPIaePGjc2aNWMat23blpiY2KVLly+++IK7KKSQruMURTVQaSm2b48AWP15799/X3lXLmcb0QUGBgKAk5OT8ol1yi2pTp06xVEIomgZpagm7Phx1Ql6mQx79EAAXL+eiwDp6ekGBgYAcOnSJWUjsy/J+PHjuUigAehJPUU1YZ98AqNGQW4urF1b2aKjAyEhwOdDZiYXAZYvX15cXDxlypQhQ4YwLXfu3Pnxxx+FQmFwcDAXCTSARj5gmaKoOktIAOaRiXFx0K1bZePjx9CpE+tdX7t2beDAgXp6egkJCcoHi40cOfLcuXM+Pj5bt25lPYFmoKNRimraHBzA0xNkMvDxqWrkoIYi4uLFixHR19dXWUNPnDhx7tw5MzOzFStWsJ5AY9AySlFN3po10KoV9O/P6T31P/30040bN6ytrf38/JgW5b4k69evN3uf7gsWkA5AUVRjNW8OSUlQVgalpWBkVNUulUJxMZiYqO5+oBaDBg2aOHGim5sbM8UE/+5L4uDgMGfOHPX3p8HotVGK0hIiEQgEcP8+/HuGDUeOwPTpkJ8Pxsas956VlWVnZ1dQUHD69OlRo0ax3p8moSf1FKU9pNLXrpByyd/fv6CgwM3N7X2roUDLKEVpk9mzITISIiO57vfWrVsHDx7U1dXdvHkz131rAFpGKUp79OoF//0vLFoERUWc9jtixAiFQrFo0aJOHCwR0Dx0iomitMrGjWBvD6tXw5YtVY2LF8PVq298SWkplJW91tKt27J7936pY4/5+fm5ubl8Pt+H1AUF0mgZpSit0qIFrF0LS5bAZ59VNSYlQWxsPd6kVavsJ0+e1P14gUCwbNkya2vrevShRehMPUVpCZEIvvsOPD1BLoe+fcHUFObMqZypz86GV6/e+EKxGPT0Xmvh8bIRC+vYb0lJib6+focOHRqRvWmjo1GK0jY6OrBjBzg7Q4sWlS22tvV9DwsACzXH0l50iomitNCAATB7Nhw9SjrH+4GWUYrSTkFBYG5OOsT7gZ7UU5SW8PWFnj2r/mhmBgcPwsWLoKUPh9cgdIqJoiiqUehJPUVRVKPQMkpRFNUotIxSFEU1Ci2jFEVRjULLKEVRVKPQMkpRFNUo/w8NIctbzJ9/hQAAAdN6VFh0cmRraXRQS0wgcmRraXQgMjAyNC4wOS41AAB4nHu/b+09BiAQAGImBgiQAGIpIG5gZGNIANKMzBwMGkCamYnNAUyzsDlkgGhmRiQGTAZNBbuDBYjByAyTYYfQzAIKKiCzWeBmg+1iYkJXh8cKKI3uSCgfRnMzMDIwMikwMWcwMbMksLBmMLGyJbCxZzCxcSRwcCZwcmUwcXIzcPNwMHHzsjDy8jHw8Wcw8QskCAhmMAkKJQgJZzAJizAIiSqIijEIijOwMyUI8yVwsSY4MQONZ2NiZ2NlYWblYGPl4mTjFxAUEuYT12IE2ssAC81L5zgOzoti3g/iKP57fqDZdyGY7Vi178CG24xg9uOp+w4IqNTZg9jMQlMPbCm8D2YzPg078G9RPZi9e23YgUMxDGD1+25NOcDbtwDMlpj/bT+bSRmYfVy2bf/Kd412IPaXwO/7U/t3g/WmdTy3u7KiGSzu1zTT3iHjOFj8qOMsex/VVrDeywq6Dge3tYDZKwJiHRSTRQ+A2D4r5jnc1oawIydsc1h9sxmsJq9inkPo9Q6wmW8/xDhoybaD2eIHdRxOX4OYX5OwzeHB5hNg9kSPeQ4bEs0dQOzACc8cFLMh5ogBAJpyeogtXVUxAAACR3pUWHRNT0wgcmRraXQgMjAyNC4wOS41AAB4nH1VS27cMAzdzyl4gRHEnygtsphPGhRtZoAmzR267/1RUo5HCiDUtghLfqZIvkf7AHH8uv748xceB10PB4D8n6u1Bh+ccz68QtzA+fnl+w0u76fzvnK5/769vwEJUPF3/PyKPb3fX/cVhAsca1LN0hiOOSkyZoSccj/GuwR3OFoiaWYER0xUMlpdIDl8ampKQpvPbKQrpOxItWb+vDUyXgE1gJKKVpEGmEy0qC2AJYCcWD3IzWPVukrHdqD4tQWJgrpA1n1vtLwl7u/wCtngFs8bFfOZ+2wFjVe7Yw6nmLKYVXEAKZvJComfTpmwRupSlHGJJHjzZVEi5O7SUOYawcfp55M84OyEYkKveffrHNTSVn6DJc86uzRoCzrTUiIYNFEyR1LtSC6VVjRh8azYY61ZHEmJWdBWNcUgSlwijpQNmavzsEAGUbrtjtvu2aErZPv0SVsezheVlewoaOJe0qwdyLWtak/YMy9RTI1iFnTxr4DRRtqB3jsBtFZXVSfeYpTC3jqUqtPOq1JS0GOdHq9VpO3p5BXy+Xb90vvb1+B8v13H1yBOGi3vE+DR1xJjNG+cOlrUJ1BGI4oPG+0mPuroqZi20TjiA+f2kDCIUxtgX6FJ7hQGeVI09hWvyLeXJ5wEjN3oJNSYugwnQUoYtEl4EgbrJDAJg20SkoShWTEYhnCSBnYMTRrAMMQT2RieSSZWxas0EBFxOH/kQD1iHBUPemcyY77/Fvz+8A/mHzH7uvMBLAAAATB6VFh0U01JTEVTIHJka2l0IDIwMjQuMDkuNQAAeJw9kTtrAzEQhP9KyjvQLfteKUfAcE26K0Iq40q92zT+8dbDTiPEp53RaHSclWqtfK/L9edyuS1f53pUude6HGtdzrbIsV7v37fKlT4ey5bBDLWkDcFICCntWwBriUgbATtSbsigGCuPMQy2N2sbhFI4pBMFt6yWCELNvREBsQgZQ9lydycowlTakLrJJKgR3YlNIjTtCGrMJAMFaaSdgNo9XWYWeQDGFjkNOXLaGeIfiGdJuzSbjJY2BhHtD9GWOaNOgg3YEPEUYScxfCdhD5oi5p7Fg32IvGXJPYtHKWNCXTwx5PYmnTe/JJKL9nD+ju/EOntoftIrLU4xmuh1qdismZTsVSrNz2hnmtb09/uZoTyeLZlmdvkMOpYAAAAASUVORK5CYII=",
      "image/svg+xml": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 28.5,91.8 L 41.7,99.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-0 atom-0 atom-1' d='M 41.7,99.3 L 54.8,106.9' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 67.0,106.9 L 80.2,99.3' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 80.2,99.3 L 93.3,91.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 93.3,91.6 L 93.2,54.2' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 98.9,88.4 L 98.8,57.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-3 atom-4' d='M 93.2,54.2 L 125.6,35.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 125.6,35.4 L 158.0,54.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 125.6,41.9 L 152.4,57.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-5 atom-5 atom-6' d='M 158.0,54.1 L 158.1,91.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-6 atom-7' d='M 158.1,91.5 L 125.7,110.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-6 atom-7' d='M 152.5,88.3 L 125.7,103.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-7 atom-6 atom-8' d='M 158.1,91.5 L 173.3,96.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-7 atom-6 atom-8' d='M 173.3,96.4 L 188.5,101.3' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-8 atom-8 atom-9' d='M 198.4,96.4 L 207.0,84.5' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-8 atom-8 atom-9' d='M 207.0,84.5 L 215.6,72.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 215.6,72.6 L 207.0,60.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 207.0,60.8 L 198.4,49.0' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 208.7,72.7 L 201.3,62.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 201.3,62.5 L 193.8,52.3' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-10 atom-9 atom-11' d='M 215.6,72.6 L 232.0,72.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-10 atom-9 atom-11' d='M 232.0,72.6 L 248.4,72.6' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 259.2,67.4 L 264.7,57.9' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 264.7,57.9 L 270.2,48.3' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 254.4,64.6 L 259.9,55.1' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 259.9,55.1 L 265.4,45.5' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-12 atom-11 atom-13' d='M 257.7,80.6 L 266.0,92.1 L 263.6,93.5 Z' style='fill:#CCCC00;fill-rule:evenodd;fill-opacity:1;stroke:#CCCC00;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='bond-12 atom-11 atom-13' d='M 266.0,92.1 L 268.8,104.9 L 275.3,104.9 Z' style='fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='bond-12 atom-11 atom-13' d='M 266.0,92.1 L 263.6,93.5 L 268.8,104.9 Z' style='fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='bond-13 atom-13 atom-14' d='M 268.8,104.9 L 309.3,104.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 309.3,104.8 L 316.8,117.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 316.8,117.8 L 324.2,130.7' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 315.7,104.8 L 322.4,116.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 322.4,116.3 L 329.1,127.9' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-15 atom-15 atom-16' d='M 333.3,137.2 L 349.4,137.2' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-15 atom-15 atom-16' d='M 349.4,137.2 L 365.5,137.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-16 atom-16 atom-17' d='M 365.5,137.1 L 384.1,104.7' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-16 atom-16 atom-17' d='M 362.2,131.5 L 377.6,104.7' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-17 atom-17 atom-18' d='M 384.1,104.7 L 365.3,72.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-18 atom-18 atom-19' d='M 365.3,72.3 L 327.9,72.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-18 atom-18 atom-19' d='M 362.1,77.9 L 331.1,78.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-19 atom-19 atom-20' d='M 327.9,72.4 L 309.1,40.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-20 atom-18 atom-21' d='M 365.3,72.3 L 372.7,59.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-20 atom-18 atom-21' d='M 372.7,59.5 L 380.1,46.6' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-21 atom-21 atom-22' d='M 380.1,33.3 L 372.6,20.4' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-21 atom-21 atom-22' d='M 372.6,20.4 L 365.2,7.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-22 atom-17 atom-23' d='M 384.1,104.7 L 421.5,104.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-23 atom-7 atom-2' d='M 125.7,110.3 L 93.3,91.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-24 atom-19 atom-14' d='M 327.9,72.4 L 309.3,104.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-25 atom-10 atom-5' d='M 188.3,44.1 L 173.2,49.1' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-25 atom-10 atom-5' d='M 173.2,49.1 L 158.0,54.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 93.2,56.1 L 93.2,54.2 L 94.8,53.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 124.0,36.4 L 125.6,35.4 L 127.2,36.4' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 127.4,109.3 L 125.7,110.3 L 124.1,109.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 364.7,137.1 L 365.5,137.1 L 366.4,135.5' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='atom-1' d='M 56.1 110.4\n",
       "Q 56.1 107.9, 57.3 106.5\n",
       "Q 58.6 105.1, 60.9 105.1\n",
       "Q 63.3 105.1, 64.5 106.5\n",
       "Q 65.8 107.9, 65.8 110.4\n",
       "Q 65.8 113.0, 64.5 114.5\n",
       "Q 63.3 115.9, 60.9 115.9\n",
       "Q 58.6 115.9, 57.3 114.5\n",
       "Q 56.1 113.0, 56.1 110.4\n",
       "M 60.9 114.7\n",
       "Q 62.6 114.7, 63.4 113.7\n",
       "Q 64.3 112.6, 64.3 110.4\n",
       "Q 64.3 108.4, 63.4 107.3\n",
       "Q 62.6 106.3, 60.9 106.3\n",
       "Q 59.3 106.3, 58.4 107.3\n",
       "Q 57.6 108.3, 57.6 110.4\n",
       "Q 57.6 112.6, 58.4 113.7\n",
       "Q 59.3 114.7, 60.9 114.7\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-8' d='M 191.4 97.7\n",
       "L 194.8 103.3\n",
       "Q 195.2 103.8, 195.7 104.8\n",
       "Q 196.3 105.8, 196.3 105.9\n",
       "L 196.3 97.7\n",
       "L 197.7 97.7\n",
       "L 197.7 108.3\n",
       "L 196.3 108.3\n",
       "L 192.6 102.1\n",
       "Q 192.1 101.4, 191.7 100.6\n",
       "Q 191.2 99.8, 191.1 99.5\n",
       "L 191.1 108.3\n",
       "L 189.7 108.3\n",
       "L 189.7 97.7\n",
       "L 191.4 97.7\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-8' d='M 189.6 109.3\n",
       "L 191.0 109.3\n",
       "L 191.0 113.8\n",
       "L 196.4 113.8\n",
       "L 196.4 109.3\n",
       "L 197.9 109.3\n",
       "L 197.9 119.9\n",
       "L 196.4 119.9\n",
       "L 196.4 115.0\n",
       "L 191.0 115.0\n",
       "L 191.0 119.9\n",
       "L 189.6 119.9\n",
       "L 189.6 109.3\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-10' d='M 191.2 37.1\n",
       "L 194.7 42.7\n",
       "Q 195.1 43.3, 195.6 44.3\n",
       "Q 196.2 45.3, 196.2 45.4\n",
       "L 196.2 37.1\n",
       "L 197.6 37.1\n",
       "L 197.6 47.7\n",
       "L 196.1 47.7\n",
       "L 192.4 41.6\n",
       "Q 192.0 40.9, 191.5 40.0\n",
       "Q 191.1 39.2, 190.9 39.0\n",
       "L 190.9 47.7\n",
       "L 189.6 47.7\n",
       "L 189.6 37.1\n",
       "L 191.2 37.1\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-11' d='M 250.1 76.2\n",
       "Q 250.2 76.2, 250.7 76.5\n",
       "Q 251.2 76.7, 251.7 76.8\n",
       "Q 252.3 76.9, 252.8 76.9\n",
       "Q 253.8 76.9, 254.4 76.4\n",
       "Q 255.0 75.9, 255.0 75.1\n",
       "Q 255.0 74.5, 254.7 74.1\n",
       "Q 254.4 73.8, 253.9 73.6\n",
       "Q 253.5 73.4, 252.7 73.2\n",
       "Q 251.8 72.9, 251.2 72.6\n",
       "Q 250.7 72.4, 250.3 71.8\n",
       "Q 249.9 71.2, 249.9 70.3\n",
       "Q 249.9 68.9, 250.8 68.1\n",
       "Q 251.7 67.3, 253.5 67.3\n",
       "Q 254.7 67.3, 256.1 67.9\n",
       "L 255.8 69.0\n",
       "Q 254.5 68.5, 253.5 68.5\n",
       "Q 252.5 68.5, 251.9 68.9\n",
       "Q 251.4 69.3, 251.4 70.1\n",
       "Q 251.4 70.6, 251.7 71.0\n",
       "Q 252.0 71.3, 252.4 71.5\n",
       "Q 252.8 71.7, 253.5 71.9\n",
       "Q 254.5 72.2, 255.1 72.5\n",
       "Q 255.6 72.8, 256.0 73.5\n",
       "Q 256.5 74.1, 256.5 75.1\n",
       "Q 256.5 76.6, 255.5 77.4\n",
       "Q 254.5 78.1, 252.9 78.1\n",
       "Q 251.9 78.1, 251.2 77.9\n",
       "Q 250.5 77.7, 249.7 77.4\n",
       "L 250.1 76.2\n",
       "' fill='#CCCC00'/>\n",
       "<path class='atom-12' d='M 266.8 40.1\n",
       "Q 266.8 37.6, 268.1 36.2\n",
       "Q 269.3 34.8, 271.7 34.8\n",
       "Q 274.0 34.8, 275.3 36.2\n",
       "Q 276.6 37.6, 276.6 40.1\n",
       "Q 276.6 42.7, 275.3 44.2\n",
       "Q 274.0 45.6, 271.7 45.6\n",
       "Q 269.4 45.6, 268.1 44.2\n",
       "Q 266.8 42.7, 266.8 40.1\n",
       "M 271.7 44.4\n",
       "Q 273.3 44.4, 274.2 43.4\n",
       "Q 275.1 42.3, 275.1 40.1\n",
       "Q 275.1 38.1, 274.2 37.0\n",
       "Q 273.3 36.0, 271.7 36.0\n",
       "Q 270.1 36.0, 269.2 37.0\n",
       "Q 268.3 38.0, 268.3 40.1\n",
       "Q 268.3 42.3, 269.2 43.4\n",
       "Q 270.1 44.4, 271.7 44.4\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-15' d='M 325.7 131.9\n",
       "L 329.2 137.5\n",
       "Q 329.5 138.1, 330.1 139.1\n",
       "Q 330.6 140.1, 330.7 140.1\n",
       "L 330.7 131.9\n",
       "L 332.1 131.9\n",
       "L 332.1 142.5\n",
       "L 330.6 142.5\n",
       "L 326.9 136.4\n",
       "Q 326.4 135.6, 326.0 134.8\n",
       "Q 325.5 134.0, 325.4 133.7\n",
       "L 325.4 142.5\n",
       "L 324.0 142.5\n",
       "L 324.0 131.9\n",
       "L 325.7 131.9\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-21' d='M 379.1 39.9\n",
       "Q 379.1 37.3, 380.3 35.9\n",
       "Q 381.6 34.5, 383.9 34.5\n",
       "Q 386.3 34.5, 387.6 35.9\n",
       "Q 388.8 37.3, 388.8 39.9\n",
       "Q 388.8 42.5, 387.5 43.9\n",
       "Q 386.3 45.4, 383.9 45.4\n",
       "Q 381.6 45.4, 380.3 43.9\n",
       "Q 379.1 42.5, 379.1 39.9\n",
       "M 383.9 44.2\n",
       "Q 385.6 44.2, 386.4 43.1\n",
       "Q 387.3 42.0, 387.3 39.9\n",
       "Q 387.3 37.8, 386.4 36.8\n",
       "Q 385.6 35.7, 383.9 35.7\n",
       "Q 382.3 35.7, 381.4 36.7\n",
       "Q 380.6 37.8, 380.6 39.9\n",
       "Q 380.6 42.0, 381.4 43.1\n",
       "Q 382.3 44.2, 383.9 44.2\n",
       "' fill='#FF0000'/>\n",
       "</svg>\n"
      ],
      "text/html": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 28.5,91.8 L 41.7,99.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-0 atom-0 atom-1' d='M 41.7,99.3 L 54.8,106.9' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 67.0,106.9 L 80.2,99.3' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 80.2,99.3 L 93.3,91.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 93.3,91.6 L 93.2,54.2' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 98.9,88.4 L 98.8,57.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-3 atom-4' d='M 93.2,54.2 L 125.6,35.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 125.6,35.4 L 158.0,54.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 125.6,41.9 L 152.4,57.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-5 atom-5 atom-6' d='M 158.0,54.1 L 158.1,91.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-6 atom-7' d='M 158.1,91.5 L 125.7,110.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-6 atom-7' d='M 152.5,88.3 L 125.7,103.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-7 atom-6 atom-8' d='M 158.1,91.5 L 173.3,96.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-7 atom-6 atom-8' d='M 173.3,96.4 L 188.5,101.3' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-8 atom-8 atom-9' d='M 198.4,96.4 L 207.0,84.5' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-8 atom-8 atom-9' d='M 207.0,84.5 L 215.6,72.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 215.6,72.6 L 207.0,60.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 207.0,60.8 L 198.4,49.0' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 208.7,72.7 L 201.3,62.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-9 atom-9 atom-10' d='M 201.3,62.5 L 193.8,52.3' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-10 atom-9 atom-11' d='M 215.6,72.6 L 232.0,72.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-10 atom-9 atom-11' d='M 232.0,72.6 L 248.4,72.6' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 259.2,67.4 L 264.7,57.9' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 264.7,57.9 L 270.2,48.3' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 254.4,64.6 L 259.9,55.1' style='fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-11 atom-11 atom-12' d='M 259.9,55.1 L 265.4,45.5' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-12 atom-11 atom-13' d='M 257.7,80.6 L 266.0,92.1 L 263.6,93.5 Z' style='fill:#CCCC00;fill-rule:evenodd;fill-opacity:1;stroke:#CCCC00;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='bond-12 atom-11 atom-13' d='M 266.0,92.1 L 268.8,104.9 L 275.3,104.9 Z' style='fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='bond-12 atom-11 atom-13' d='M 266.0,92.1 L 263.6,93.5 L 268.8,104.9 Z' style='fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='bond-13 atom-13 atom-14' d='M 268.8,104.9 L 309.3,104.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 309.3,104.8 L 316.8,117.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 316.8,117.8 L 324.2,130.7' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 315.7,104.8 L 322.4,116.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-14 atom-14 atom-15' d='M 322.4,116.3 L 329.1,127.9' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-15 atom-15 atom-16' d='M 333.3,137.2 L 349.4,137.2' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-15 atom-15 atom-16' d='M 349.4,137.2 L 365.5,137.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-16 atom-16 atom-17' d='M 365.5,137.1 L 384.1,104.7' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-16 atom-16 atom-17' d='M 362.2,131.5 L 377.6,104.7' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-17 atom-17 atom-18' d='M 384.1,104.7 L 365.3,72.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-18 atom-18 atom-19' d='M 365.3,72.3 L 327.9,72.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-18 atom-18 atom-19' d='M 362.1,77.9 L 331.1,78.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-19 atom-19 atom-20' d='M 327.9,72.4 L 309.1,40.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-20 atom-18 atom-21' d='M 365.3,72.3 L 372.7,59.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-20 atom-18 atom-21' d='M 372.7,59.5 L 380.1,46.6' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-21 atom-21 atom-22' d='M 380.1,33.3 L 372.6,20.4' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-21 atom-21 atom-22' d='M 372.6,20.4 L 365.2,7.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-22 atom-17 atom-23' d='M 384.1,104.7 L 421.5,104.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-23 atom-7 atom-2' d='M 125.7,110.3 L 93.3,91.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-24 atom-19 atom-14' d='M 327.9,72.4 L 309.3,104.8' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-25 atom-10 atom-5' d='M 188.3,44.1 L 173.2,49.1' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-25 atom-10 atom-5' d='M 173.2,49.1 L 158.0,54.1' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 93.2,56.1 L 93.2,54.2 L 94.8,53.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 124.0,36.4 L 125.6,35.4 L 127.2,36.4' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 127.4,109.3 L 125.7,110.3 L 124.1,109.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 364.7,137.1 L 365.5,137.1 L 366.4,135.5' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='atom-1' d='M 56.1 110.4\n",
       "Q 56.1 107.9, 57.3 106.5\n",
       "Q 58.6 105.1, 60.9 105.1\n",
       "Q 63.3 105.1, 64.5 106.5\n",
       "Q 65.8 107.9, 65.8 110.4\n",
       "Q 65.8 113.0, 64.5 114.5\n",
       "Q 63.3 115.9, 60.9 115.9\n",
       "Q 58.6 115.9, 57.3 114.5\n",
       "Q 56.1 113.0, 56.1 110.4\n",
       "M 60.9 114.7\n",
       "Q 62.6 114.7, 63.4 113.7\n",
       "Q 64.3 112.6, 64.3 110.4\n",
       "Q 64.3 108.4, 63.4 107.3\n",
       "Q 62.6 106.3, 60.9 106.3\n",
       "Q 59.3 106.3, 58.4 107.3\n",
       "Q 57.6 108.3, 57.6 110.4\n",
       "Q 57.6 112.6, 58.4 113.7\n",
       "Q 59.3 114.7, 60.9 114.7\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-8' d='M 191.4 97.7\n",
       "L 194.8 103.3\n",
       "Q 195.2 103.8, 195.7 104.8\n",
       "Q 196.3 105.8, 196.3 105.9\n",
       "L 196.3 97.7\n",
       "L 197.7 97.7\n",
       "L 197.7 108.3\n",
       "L 196.3 108.3\n",
       "L 192.6 102.1\n",
       "Q 192.1 101.4, 191.7 100.6\n",
       "Q 191.2 99.8, 191.1 99.5\n",
       "L 191.1 108.3\n",
       "L 189.7 108.3\n",
       "L 189.7 97.7\n",
       "L 191.4 97.7\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-8' d='M 189.6 109.3\n",
       "L 191.0 109.3\n",
       "L 191.0 113.8\n",
       "L 196.4 113.8\n",
       "L 196.4 109.3\n",
       "L 197.9 109.3\n",
       "L 197.9 119.9\n",
       "L 196.4 119.9\n",
       "L 196.4 115.0\n",
       "L 191.0 115.0\n",
       "L 191.0 119.9\n",
       "L 189.6 119.9\n",
       "L 189.6 109.3\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-10' d='M 191.2 37.1\n",
       "L 194.7 42.7\n",
       "Q 195.1 43.3, 195.6 44.3\n",
       "Q 196.2 45.3, 196.2 45.4\n",
       "L 196.2 37.1\n",
       "L 197.6 37.1\n",
       "L 197.6 47.7\n",
       "L 196.1 47.7\n",
       "L 192.4 41.6\n",
       "Q 192.0 40.9, 191.5 40.0\n",
       "Q 191.1 39.2, 190.9 39.0\n",
       "L 190.9 47.7\n",
       "L 189.6 47.7\n",
       "L 189.6 37.1\n",
       "L 191.2 37.1\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-11' d='M 250.1 76.2\n",
       "Q 250.2 76.2, 250.7 76.5\n",
       "Q 251.2 76.7, 251.7 76.8\n",
       "Q 252.3 76.9, 252.8 76.9\n",
       "Q 253.8 76.9, 254.4 76.4\n",
       "Q 255.0 75.9, 255.0 75.1\n",
       "Q 255.0 74.5, 254.7 74.1\n",
       "Q 254.4 73.8, 253.9 73.6\n",
       "Q 253.5 73.4, 252.7 73.2\n",
       "Q 251.8 72.9, 251.2 72.6\n",
       "Q 250.7 72.4, 250.3 71.8\n",
       "Q 249.9 71.2, 249.9 70.3\n",
       "Q 249.9 68.9, 250.8 68.1\n",
       "Q 251.7 67.3, 253.5 67.3\n",
       "Q 254.7 67.3, 256.1 67.9\n",
       "L 255.8 69.0\n",
       "Q 254.5 68.5, 253.5 68.5\n",
       "Q 252.5 68.5, 251.9 68.9\n",
       "Q 251.4 69.3, 251.4 70.1\n",
       "Q 251.4 70.6, 251.7 71.0\n",
       "Q 252.0 71.3, 252.4 71.5\n",
       "Q 252.8 71.7, 253.5 71.9\n",
       "Q 254.5 72.2, 255.1 72.5\n",
       "Q 255.6 72.8, 256.0 73.5\n",
       "Q 256.5 74.1, 256.5 75.1\n",
       "Q 256.5 76.6, 255.5 77.4\n",
       "Q 254.5 78.1, 252.9 78.1\n",
       "Q 251.9 78.1, 251.2 77.9\n",
       "Q 250.5 77.7, 249.7 77.4\n",
       "L 250.1 76.2\n",
       "' fill='#CCCC00'/>\n",
       "<path class='atom-12' d='M 266.8 40.1\n",
       "Q 266.8 37.6, 268.1 36.2\n",
       "Q 269.3 34.8, 271.7 34.8\n",
       "Q 274.0 34.8, 275.3 36.2\n",
       "Q 276.6 37.6, 276.6 40.1\n",
       "Q 276.6 42.7, 275.3 44.2\n",
       "Q 274.0 45.6, 271.7 45.6\n",
       "Q 269.4 45.6, 268.1 44.2\n",
       "Q 266.8 42.7, 266.8 40.1\n",
       "M 271.7 44.4\n",
       "Q 273.3 44.4, 274.2 43.4\n",
       "Q 275.1 42.3, 275.1 40.1\n",
       "Q 275.1 38.1, 274.2 37.0\n",
       "Q 273.3 36.0, 271.7 36.0\n",
       "Q 270.1 36.0, 269.2 37.0\n",
       "Q 268.3 38.0, 268.3 40.1\n",
       "Q 268.3 42.3, 269.2 43.4\n",
       "Q 270.1 44.4, 271.7 44.4\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-15' d='M 325.7 131.9\n",
       "L 329.2 137.5\n",
       "Q 329.5 138.1, 330.1 139.1\n",
       "Q 330.6 140.1, 330.7 140.1\n",
       "L 330.7 131.9\n",
       "L 332.1 131.9\n",
       "L 332.1 142.5\n",
       "L 330.6 142.5\n",
       "L 326.9 136.4\n",
       "Q 326.4 135.6, 326.0 134.8\n",
       "Q 325.5 134.0, 325.4 133.7\n",
       "L 325.4 142.5\n",
       "L 324.0 142.5\n",
       "L 324.0 131.9\n",
       "L 325.7 131.9\n",
       "' fill='#0000FF'/>\n",
       "<path class='atom-21' d='M 379.1 39.9\n",
       "Q 379.1 37.3, 380.3 35.9\n",
       "Q 381.6 34.5, 383.9 34.5\n",
       "Q 386.3 34.5, 387.6 35.9\n",
       "Q 388.8 37.3, 388.8 39.9\n",
       "Q 388.8 42.5, 387.5 43.9\n",
       "Q 386.3 45.4, 383.9 45.4\n",
       "Q 381.6 45.4, 380.3 43.9\n",
       "Q 379.1 42.5, 379.1 39.9\n",
       "M 383.9 44.2\n",
       "Q 385.6 44.2, 386.4 43.1\n",
       "Q 387.3 42.0, 387.3 39.9\n",
       "Q 387.3 37.8, 386.4 36.8\n",
       "Q 385.6 35.7, 383.9 35.7\n",
       "Q 382.3 35.7, 381.4 36.7\n",
       "Q 380.6 37.8, 380.6 39.9\n",
       "Q 380.6 42.0, 381.4 43.1\n",
       "Q 382.3 44.2, 383.9 44.2\n",
       "' fill='#FF0000'/>\n",
       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x2a07f6868f0>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m = Chem.MolFromSmiles('COc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C')\n",
    "m"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "rdkit.Chem.rdchem.Mol"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "type(m)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Note that the coordinates used for the drawing are not present in the molecule, the RDKit generates them when the molecule is drawn."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Reading Mol file data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "tags": [
     "nbval-ignore-output"
    ]
   },
   "outputs": [
    {
     "data": {
      "image/png": "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",
      "image/svg+xml": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 179.4,22.4 L 127.6,52.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-0 atom-0 atom-1' d='M 179.4,32.8 L 136.6,57.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 127.6,52.3 L 127.6,112.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 127.6,112.0 L 179.4,141.9' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 136.6,106.9 L 179.4,131.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-3 atom-4' d='M 179.4,141.9 L 231.1,112.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 231.1,112.0 L 231.1,52.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 222.1,106.9 L 222.1,57.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-5 atom-0 atom-5' d='M 179.4,22.4 L 231.1,52.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-5 atom-6' d='M 231.1,52.3 L 249.4,41.7' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-5 atom-6' d='M 249.4,41.7 L 267.8,31.1' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 176.8,23.9 L 179.4,22.4 L 181.9,23.9' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 130.2,50.8 L 127.6,52.3 L 127.6,55.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 127.6,109.0 L 127.6,112.0 L 130.2,113.5' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 176.8,140.4 L 179.4,141.9 L 181.9,140.4' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 228.5,113.5 L 231.1,112.0 L 231.1,109.0' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='atom-6' d='M 269.8 22.5\n",
       "Q 269.8 15.7, 273.2 11.9\n",
       "Q 276.5 8.1, 282.8 8.1\n",
       "Q 289.1 8.1, 292.4 11.9\n",
       "Q 295.8 15.7, 295.8 22.5\n",
       "Q 295.8 29.4, 292.4 33.3\n",
       "Q 289.0 37.2, 282.8 37.2\n",
       "Q 276.6 37.2, 273.2 33.3\n",
       "Q 269.8 29.4, 269.8 22.5\n",
       "M 282.8 34.0\n",
       "Q 287.1 34.0, 289.4 31.1\n",
       "Q 291.8 28.2, 291.8 22.5\n",
       "Q 291.8 17.0, 289.4 14.2\n",
       "Q 287.1 11.3, 282.8 11.3\n",
       "Q 278.5 11.3, 276.1 14.1\n",
       "Q 273.8 16.9, 273.8 22.5\n",
       "Q 273.8 28.2, 276.1 31.1\n",
       "Q 278.5 34.0, 282.8 34.0\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-6' d='M 300.2 8.4\n",
       "L 304.0 8.4\n",
       "L 304.0 20.5\n",
       "L 318.5 20.5\n",
       "L 318.5 8.4\n",
       "L 322.4 8.4\n",
       "L 322.4 36.8\n",
       "L 318.5 36.8\n",
       "L 318.5 23.7\n",
       "L 304.0 23.7\n",
       "L 304.0 36.8\n",
       "L 300.2 36.8\n",
       "L 300.2 8.4\n",
       "' fill='#FF0000'/>\n",
       "</svg>\n"
      ],
      "text/html": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 179.4,22.4 L 127.6,52.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-0 atom-0 atom-1' d='M 179.4,32.8 L 136.6,57.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 127.6,52.3 L 127.6,112.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 127.6,112.0 L 179.4,141.9' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-2 atom-3' d='M 136.6,106.9 L 179.4,131.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-3 atom-4' d='M 179.4,141.9 L 231.1,112.0' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 231.1,112.0 L 231.1,52.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-4 atom-4 atom-5' d='M 222.1,106.9 L 222.1,57.5' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-5 atom-0 atom-5' d='M 179.4,22.4 L 231.1,52.3' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-5 atom-6' d='M 231.1,52.3 L 249.4,41.7' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-6 atom-5 atom-6' d='M 249.4,41.7 L 267.8,31.1' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 176.8,23.9 L 179.4,22.4 L 181.9,23.9' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 130.2,50.8 L 127.6,52.3 L 127.6,55.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 127.6,109.0 L 127.6,112.0 L 130.2,113.5' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 176.8,140.4 L 179.4,141.9 L 181.9,140.4' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 228.5,113.5 L 231.1,112.0 L 231.1,109.0' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='atom-6' d='M 269.8 22.5\n",
       "Q 269.8 15.7, 273.2 11.9\n",
       "Q 276.5 8.1, 282.8 8.1\n",
       "Q 289.1 8.1, 292.4 11.9\n",
       "Q 295.8 15.7, 295.8 22.5\n",
       "Q 295.8 29.4, 292.4 33.3\n",
       "Q 289.0 37.2, 282.8 37.2\n",
       "Q 276.6 37.2, 273.2 33.3\n",
       "Q 269.8 29.4, 269.8 22.5\n",
       "M 282.8 34.0\n",
       "Q 287.1 34.0, 289.4 31.1\n",
       "Q 291.8 28.2, 291.8 22.5\n",
       "Q 291.8 17.0, 289.4 14.2\n",
       "Q 287.1 11.3, 282.8 11.3\n",
       "Q 278.5 11.3, 276.1 14.1\n",
       "Q 273.8 16.9, 273.8 22.5\n",
       "Q 273.8 28.2, 276.1 31.1\n",
       "Q 278.5 34.0, 282.8 34.0\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-6' d='M 300.2 8.4\n",
       "L 304.0 8.4\n",
       "L 304.0 20.5\n",
       "L 318.5 20.5\n",
       "L 318.5 8.4\n",
       "L 322.4 8.4\n",
       "L 322.4 36.8\n",
       "L 318.5 36.8\n",
       "L 318.5 23.7\n",
       "L 304.0 23.7\n",
       "L 304.0 36.8\n",
       "L 300.2 36.8\n",
       "L 300.2 8.4\n",
       "' fill='#FF0000'/>\n",
       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x2a07f842ff0>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molblock = \"\"\"phenol\n",
    "  Mrv1682210081607082D          \n",
    "\n",
    "  7  7  0  0  0  0            999 V2000\n",
    "   -0.6473    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -1.3618    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -1.3618   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -0.6473   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    0.0671   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    0.0671    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    0.7816    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "  1  2  1  0  0  0  0\n",
    "  2  3  2  0  0  0  0\n",
    "  3  4  1  0  0  0  0\n",
    "  4  5  2  0  0  0  0\n",
    "  5  6  1  0  0  0  0\n",
    "  1  6  2  0  0  0  0\n",
    "  6  7  1  0  0  0  0\n",
    "M  END\n",
    "\"\"\"\n",
    "m = Chem.MolFromMolBlock(molblock)\n",
    "m"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here the molecule has coordinates that were read in from the Mol block. We can see this because the molecule has a conformer:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "1"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m.GetNumConformers()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The conformer that is present is 2D (we can see that from the coordinates above):"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "False"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m.GetConformer().Is3D()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here's another Mol block and the corresponding molecule:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "tags": [
     "nbval-ignore-output"
    ]
   },
   "outputs": [
    {
     "data": {
      "image/png": "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",
      "image/svg+xml": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 405.0,14.8 L 266.6,7.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 266.6,7.6 L 232.7,142.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-0 atom-2' d='M 405.0,14.8 L 232.7,142.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-2 atom-3' d='M 232.7,142.4 L 169.3,121.2' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-2 atom-3' d='M 169.3,121.2 L 105.9,99.9' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 398.1,14.4 L 405.0,14.8 L 396.4,21.2' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 273.5,7.9 L 266.6,7.6 L 264.9,14.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='atom-3' d='M 45.0 79.2\n",
       "L 48.8 79.2\n",
       "L 48.8 91.3\n",
       "L 63.3 91.3\n",
       "L 63.3 79.2\n",
       "L 67.1 79.2\n",
       "L 67.1 107.5\n",
       "L 63.3 107.5\n",
       "L 63.3 94.5\n",
       "L 48.8 94.5\n",
       "L 48.8 107.5\n",
       "L 45.0 107.5\n",
       "L 45.0 79.2\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-3' d='M 73.0 93.3\n",
       "Q 73.0 86.5, 76.3 82.7\n",
       "Q 79.7 78.9, 86.0 78.9\n",
       "Q 92.2 78.9, 95.6 82.7\n",
       "Q 99.0 86.5, 99.0 93.3\n",
       "Q 99.0 100.2, 95.6 104.1\n",
       "Q 92.2 108.0, 86.0 108.0\n",
       "Q 79.7 108.0, 76.3 104.1\n",
       "Q 73.0 100.2, 73.0 93.3\n",
       "M 86.0 104.8\n",
       "Q 90.3 104.8, 92.6 101.9\n",
       "Q 95.0 99.0, 95.0 93.3\n",
       "Q 95.0 87.7, 92.6 84.9\n",
       "Q 90.3 82.1, 86.0 82.1\n",
       "Q 81.6 82.1, 79.3 84.9\n",
       "Q 77.0 87.7, 77.0 93.3\n",
       "Q 77.0 99.0, 79.3 101.9\n",
       "Q 81.6 104.8, 86.0 104.8\n",
       "' fill='#FF0000'/>\n",
       "</svg>\n"
      ],
      "text/html": [
       "<?xml version='1.0' encoding='iso-8859-1'?>\n",
       "<svg version='1.1' baseProfile='full'\n",
       "              xmlns='http://www.w3.org/2000/svg'\n",
       "                      xmlns:rdkit='http://www.rdkit.org/xml'\n",
       "                      xmlns:xlink='http://www.w3.org/1999/xlink'\n",
       "                  xml:space='preserve'\n",
       "width='450px' height='150px' viewBox='0 0 450 150'>\n",
       "<!-- END OF HEADER -->\n",
       "<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='450.0' height='150.0' x='0.0' y='0.0'> </rect>\n",
       "<path class='bond-0 atom-0 atom-1' d='M 405.0,14.8 L 266.6,7.6' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-1 atom-1 atom-2' d='M 266.6,7.6 L 232.7,142.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-2 atom-0 atom-2' d='M 405.0,14.8 L 232.7,142.4' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-2 atom-3' d='M 232.7,142.4 L 169.3,121.2' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path class='bond-3 atom-2 atom-3' d='M 169.3,121.2 L 105.9,99.9' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
       "<path d='M 398.1,14.4 L 405.0,14.8 L 396.4,21.2' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path d='M 273.5,7.9 L 266.6,7.6 L 264.9,14.3' style='fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;' />\n",
       "<path class='atom-3' d='M 45.0 79.2\n",
       "L 48.8 79.2\n",
       "L 48.8 91.3\n",
       "L 63.3 91.3\n",
       "L 63.3 79.2\n",
       "L 67.1 79.2\n",
       "L 67.1 107.5\n",
       "L 63.3 107.5\n",
       "L 63.3 94.5\n",
       "L 48.8 94.5\n",
       "L 48.8 107.5\n",
       "L 45.0 107.5\n",
       "L 45.0 79.2\n",
       "' fill='#FF0000'/>\n",
       "<path class='atom-3' d='M 73.0 93.3\n",
       "Q 73.0 86.5, 76.3 82.7\n",
       "Q 79.7 78.9, 86.0 78.9\n",
       "Q 92.2 78.9, 95.6 82.7\n",
       "Q 99.0 86.5, 99.0 93.3\n",
       "Q 99.0 100.2, 95.6 104.1\n",
       "Q 92.2 108.0, 86.0 108.0\n",
       "Q 79.7 108.0, 76.3 104.1\n",
       "Q 73.0 100.2, 73.0 93.3\n",
       "M 86.0 104.8\n",
       "Q 90.3 104.8, 92.6 101.9\n",
       "Q 95.0 99.0, 95.0 93.3\n",
       "Q 95.0 87.7, 92.6 84.9\n",
       "Q 90.3 82.1, 86.0 82.1\n",
       "Q 81.6 82.1, 79.3 84.9\n",
       "Q 77.0 87.7, 77.0 93.3\n",
       "Q 77.0 99.0, 79.3 101.9\n",
       "Q 81.6 104.8, 86.0 104.8\n",
       "' fill='#FF0000'/>\n",
       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18cb2a05d20>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molblock2 ='''cyclopropanol-3D\n",
    "  Mrv1682210081607153D          \n",
    "\n",
    " 10 10  0  0  0  0            999 V2000\n",
    "    0.9159    1.2233    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0\n",
    "   -0.0738    1.2748   -0.9428 C   0  0  2  0  0  0  0  0  0  0  0  0\n",
    "   -0.3167    0.3104    0.2232 C   0  0  2  0  0  0  0  0  0  0  0  0\n",
    "   -1.3658    0.6623    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    1.8730    0.7413    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    0.8835    2.0739    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    0.2747    0.8266   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -0.7163    2.1557   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -0.1264   -0.7446    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -1.1210    0.2486    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "  1  2  1  0  0  0  0\n",
    "  2  3  1  0  0  0  0\n",
    "  1  3  1  0  0  0  0\n",
    "  3  4  1  0  0  0  0\n",
    "  1  5  1  0  0  0  0\n",
    "  1  6  1  0  0  0  0\n",
    "  2  7  1  0  0  0  0\n",
    "  2  8  1  0  0  0  0\n",
    "  3  9  1  0  0  0  0\n",
    "  4 10  1  0  0  0  0\n",
    "M  END\n",
    "'''\n",
    "m2 = Chem.MolFromMolBlock(molblock2)\n",
    "m2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The odd coordinates in the drawing is because the molecule has a 3D conformer:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m2.GetConformer().Is3D()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Notice that no Hs were drawn even though there are clearly H atoms in the Mol block. The default behavior for the RDKit Mol block reader is to remove Hs from the input molecule. If we want to keep the Hs and their coordinates, this behavior can be turned off:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "tags": [
     "nbval-ignore-output"
    ]
   },
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7fb2ce9267c0>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m2_h = Chem.MolFromMolBlock(molblock2,removeHs=False)\n",
    "m2_h"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Reading PDB data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This time we'll read from a file instead of embedding the text in the notebook. We also won't try to display the molecule itself, since that isn't particularly informative for a large molecule."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "327"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "crn = Chem.MolFromPDBFile('../data/1CRN.pdb')\n",
    "crn.GetNumAtoms()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In order to be able to show something useful with the proteins, let's get the amino-acid sequence:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[(1, 'THR'),\n",
       " (1, 'THR'),\n",
       " (1, 'THR'),\n",
       " (1, 'THR'),\n",
       " (1, 'THR'),\n",
       " (1, 'THR'),\n",
       " (1, 'THR'),\n",
       " (2, 'THR'),\n",
       " (2, 'THR'),\n",
       " (2, 'THR')]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# get the residue information for each atom:\n",
    "residues = [atom.GetPDBResidueInfo() for atom in crn.GetAtoms()]\n",
    "# and now the number and name of each residue\n",
    "resinf = [(res.GetResidueNumber(),res.GetResidueName()) for res in residues]\n",
    "# take a look at those:\n",
    "resinf[:10]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "46"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# and get the ordered list of actual residues:\n",
    "residues = sorted(set(resinf))\n",
    "len(residues)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[(1, 'THR'), (2, 'THR'), (3, 'CYS'), (4, 'CYS'), (5, 'PRO')]"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "residues[:5]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Reading other sequence formats"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can also create molecules from a few sequence formats:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "327"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "seq = 'TTCCPSIVAR SNFNVCRLPG TPEAICATYT GCIIIPGATC PGDYAN'\n",
    "m = Chem.MolFromSequence(seq)\n",
    "m.GetNumAtoms()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "327"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "helm = 'PEPTIDE1{T.T.C.C.P.S.I.V.A.R.S.N.F.N.V.C.R.L.P.G.T.P.E.A.I.C.A.T.Y.T.G.C.I.I.I.P.G.A.T.C.P.G.D.Y.A.N}$$$$'\n",
    "m = Chem.MolFromHELM(helm)\n",
    "m.GetNumAtoms()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "327"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "fasta =\"\"\">\n",
    "TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN\n",
    "\"\"\"\n",
    "m = Chem.MolFromFASTA(fasta)\n",
    "m.GetNumAtoms()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "anaconda-cloud": {},
  "celltoolbar": "Tags",
  "hide_input": false,
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.12.8"
  },
  "toc": {
   "base_numbering": 1,
   "nav_menu": {},
   "number_sections": true,
   "sideBar": true,
   "skip_h1_title": false,
   "title_cell": "Table of Contents",
   "title_sidebar": "Contents",
   "toc_cell": false,
   "toc_position": {},
   "toc_section_display": true,
   "toc_window_display": false
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}
